Hi,
I want to calculated the single point energy of a water molacular in DFTB3 level by sqm. The output of sqm contains "Total Energy" and "SCF Energy". Can someone explains the meaning of these two energy? Which is the single point energy of the water?
The input of sqm is
single point energy calculation
&qmmm
qm_theory = 'DFTB3',
qmcharge = 0,
maxcyc = 0,
verbosity = 4,
/
8 O 56.826 46.730 28.825
1 H 57.129 47.502 28.347
1 H 57.303 46.761 29.655
All the best,
Suitian Lai
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Oct 11 2023 - 20:00:02 PDT
